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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	²Π
1	2	yes	CS	²A^"

	hartrees
Energy at 0K	-151.809660
Energy at 298.15K
HF Energy	-151.809660
Nuclear repulsion energy	52.185582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3399	3375	108.14	45.38	0.28	0.43
2	Σ	2069	2055	195.24	1.73	0.64	0.78
3	Σ	1270	1261	19.74	34.98	0.21	0.34
4	Π	545	541	0.65	1.03	0.75	0.86
4	Π	502	498	7.95	1.39	0.75	0.86
5	Π	421	418	23.21	0.15	0.75	0.86
5	Π	402i	399i	117.47	5.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.212
H4	0.000	0.000	-2.317

	C1	C2	O3	H4
C1		1.2668	1.1930	2.3352
C2	1.2668		2.4599	1.0684
O3	1.1930	2.4599		3.5283
H4	2.3352	1.0684	3.5283

All results from a given calculation for HCCO (ketenyl radical)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.812641
Energy at 298.15K
HF Energy	-151.812641
Nuclear repulsion energy	52.029745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3254	3232	29.78	82.64	0.33	0.50
2	A'	2043	2029	245.83	2.98	0.65	0.79
3	A'	1221	1212	6.18	31.18	0.23	0.38
4	A'	554	551	64.34	5.84	0.52	0.69
5	A'	510	506	137.84	2.46	0.14	0.25
6	A"	481	477	1.43	0.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.126	-0.599
O3	-1.115	0.448
H4	2.165	-0.304

	C1	C2	O3	H4
C1		1.3010	1.1828	2.1946
C2	1.3010		2.4733	1.0808
O3	1.1828	2.4733		3.3655
H4	2.1946	1.0808	3.3655

Number	Element	Mulliken
1	C	0.182
2	C	-0.216
3	O	-0.132
4	H	0.166

	x	y	z	Total
	0.000	0.000	-1.950	1.950
CHELPG
AIM
ESP

<r²>	36.623
(<r²>)^1/2	6.052

Number	Element	Mulliken
1	C	0.209
2	C	-0.280
3	O	-0.103
4	H	0.174